7-[(4-tert-butylphenyl)methyl]-1,3-dimethyl-purine-2,6-dione

ID: ALA5284807

Max Phase: Preclinical

Molecular Formula: C18H22N4O2

Molecular Weight: 326.40

Names and Identifiers

Canonical SMILES:  Cn1c(=O)c2c(ncn2Cc2ccc(C(C)(C)C)cc2)n(C)c1=O

Standard InChI:  InChI=1S/C18H22N4O2/c1-18(2,3)13-8-6-12(7-9-13)10-22-11-19-15-14(22)16(23)21(5)17(24)20(15)4/h6-9,11H,10H2,1-5H3

Standard InChI Key:  ZFZAIHKQJBMYLO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -2.8567   -0.3166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -0.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -1.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -1.5542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -1.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6238   -0.0665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531   -0.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6450   -1.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    0.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862    0.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999    1.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    1.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776    1.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668    0.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9719    0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7743    1.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877    2.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575    0.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709    1.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422    0.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5709    0.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -2.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5709   -1.5540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  1  0
  3  7  1  0
  7  8  1  0
  9  8  2  0
  4  9  1  0
  7 10  1  0
 10 11  1  0
 12 11  2  0
 13 12  1  0
 14 13  2  0
 15 14  1  0
 16 15  2  0
 11 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
  2 21  2  0
  1 22  1  0
  5 23  1  0
  6 24  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5284807

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 326.40

Molecular Weight (Monoisotopic): 326.1743

AlogP: 1.78

#Rotatable Bonds: 2

Polar Surface Area: 61.82

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.72

CX LogD: 2.72

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.72

Np Likeness Score: -1.30

References

1. Dodd CJ, Chronister KS, Rathnayake U, Parr LC, Li K, Chang S, Mi D, Days EL, Bauer JA, Cho HP, Boutaud O, Denton JS, Lindsley CW, Han C..  (2023)  Synthesis and SAR of a novel Kir6.2/SUR1 channel opener scaffold identified by HTS.,  87  [PMID:36966977] [10.1016/j.bmcl.2023.129256]

Source

Source(1):

• Scientific Literature